1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride

C19H21F2N3O3 — CID 163694826

IUPAC1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride
SMILESCCOc1c(C)cnc(CC(O)c2nc3ccccc3[nH]2)c1C.O=C(F)F
InChIInChI=1S/C18H21N3O2.CF2O/c1-4-23-17-11(2)10-19-15(12(17)3)9-16(22)18-20-13-7-5-6-8-14(13)21-18;2-1(3)4/h5-8,10,16,22H,4,9H2,1-3H3,(H,20,21);
InChIKeyJWBKXCMHQPEROI-UHFFFAOYSA-N
MW377.39 g/mol
LogP4.29
Rot. Bonds5

About 1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride

1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride (PubChem CID 163694826) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride
PubChem CID163694826
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride
SMILESCCOc1c(C)cnc(CC(O)c2nc3ccccc3[nH]2)c1C.O=C(F)F
InChIInChI=1S/C18H21N3O2.CF2O/c1-4-23-17-11(2)10-19-15(12(17)3)9-16(22)18-20-13-7-5-6-8-14(13)21-18;2-1(3)4/h5-8,10,16,22H,4,9H2,1-3H3,(H,20,21);
InChIKeyJWBKXCMHQPEROI-UHFFFAOYSA-N
XLogP4.29
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1H-benzimidazol-2-yl)-2-(4-methoxy-3-methyl-2-pyridinyl)ethanol
CID 166632560
2-(3,4-dimethyl-2-pyridinyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethanol
CID 163448451
1-(2-fluorophenyl)-2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethanol
CID 63085403
2-[[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 70279879
(1S)-1-(1H-benzimidazol-2-yl)ethanol
CID 139074850
1-(1H-benzimidazol-2-yl)-2-(methylamino)ethanol
CID 82603982
1H-benzimidazol-2-yl-[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methanethiol
CID 57188130
N-[1-(1H-benzimidazol-2-yl)propyl]-4-ethoxy-3-methylbenzamide
CID 86938286
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 25345580
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(2,6-dimethylphenoxy)acetamide
CID 73419908
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 18116312
3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 2828965

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride (CID 163694826) is 1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride is CCOc1c(C)cnc(CC(O)c2nc3ccccc3[nH]2)c1C.O=C(F)F.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride?
The InChIKey is JWBKXCMHQPEROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.CF2O/c1-4-23-17-11(2)10-19-15(12(17)3)9-16(22)18-20-13-7-5-6-8-14(13)21-18;2-1(3)4/h5-8,10,16,22H,4,9H2,1-3H3,(H,20,21);.
What are the key properties of 1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride?
1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride has a molecular weight of 377.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-2-(4-ethoxy-3,5-dimethyl-2-pyridinyl)ethanol;carbonyl difluoride is sourced from PubChem (CID 163694826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).